Gaussian 09 GINC-KIMIK2033 CBGUSER 000093119 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18670.inp" -scrdir="/scratch/" chk=000093119.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 9 15 15 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 11 31 12 32 13 33 34 14 35 36 37 38 39 16 40 41 42 1.4201 1.3682 1.2235 1.5296 1.53 1.0969 1.0969 1.5301 1.0968 1.0969 1.5315 1.0968 1.0967 1.5295 1.0974 1.0974 1.5238 1.0974 1.0972 1.5011 1.0965 1.0967 1.0965 1.0967 1.3418 1.089 1.501 1.0889 1.5283 1.0966 1.0965 1.5208 1.0968 1.0969 1.0946 1.0947 1.0947 1.4987 1.0938 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 1 1 1 7 7 29 8 8 11 10 10 12 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 37 37 38 1 1 2 15 15 15 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 11 31 31 12 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 2 16 16 40 41 42 41 42 42 115.8579 111.3332 109.6654 109.4771 109.4786 109.6413 107.1513 111.3344 109.4929 109.6332 109.6376 109.4904 107.1586 111.2596 109.6966 109.575 109.5876 109.4264 107.2063 111.2699 109.5478 109.3831 109.7738 109.8008 106.9664 112.2297 110.1225 110.1389 109.0985 109.2498 105.7905 111.2493 109.7547 109.7997 108.4051 110.4353 107.0951 109.9615 109.2791 109.3295 109.711 109.697 108.8421 127.2548 115.2525 117.4906 127.2537 117.4891 115.2551 111.2468 110.4251 108.4406 109.8122 109.7455 107.0682 111.4423 110.0088 110.1611 109.105 108.9686 107.0434 110.2613 110.9944 111.0017 108.0726 108.0835 108.3213 126.0015 109.9446 124.0539 109.3818 109.8078 109.8131 108.5761 108.5838 110.6455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 15 9 9 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 8 8 31 31 10 10 10 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 29 30 2 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 11 31 11 31 11 31 12 32 12 32 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 179.9972 59.5198 -59.5111 0.0027 179.9819 -178.6433 59.9582 -57.3354 -57.3293 -178.7278 63.9786 59.965 -61.4335 -178.7271 -178.3712 60.2049 -57.2317 60.2058 -61.2181 -178.6546 -57.0753 -178.4992 64.0643 -178.6464 59.7891 -57.159 -57.3323 -178.8968 64.1551 59.9623 -61.6021 -178.5502 178.9144 57.1662 -59.1322 -59.5981 178.6537 62.3553 57.6879 -64.0604 179.6412 178.7459 58.7723 -58.696 -59.8214 -179.795 62.7367 57.5023 -62.4713 -179.9396 -179.528 -59.3119 60.2024 -57.1968 63.0193 -177.4665 58.0133 178.2295 -62.2563 123.2965 -57.2482 -115.9332 63.5221 1.1056 -179.4391 179.9971 0.554 0.5524 -178.8906 123.3114 1.1134 -115.9082 -57.2348 -179.4329 63.5455 178.951 -59.9015 57.8723 -58.4969 62.6507 -179.5756 58.9406 -179.9118 -62.1381 179.974 60.2477 -60.2815 58.3006 -61.4257 178.0451 -58.2537 -177.98 61.4908 179.9482 60.8932 -60.9842 -0.072 -119.1271 118.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 226 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 8089 LenP2D= 25288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.33D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00301 0.00349 0.00369 0.00375 0.00377 0.00389 0.00453 0.00494 0.00752 0.00788 0.01375 0.01589 0.01619 0.02110 0.02734 0.03472 0.03479 0.03507 0.03508 0.03587 0.03655 0.04070 0.04101 0.04240 0.04645 0.04812 0.04826 0.04832 0.04891 0.04916 0.05087 0.05396 0.05487 0.05507 0.05551 0.05613 0.07129 0.07442 0.08260 0.08348 0.08383 0.08435 0.08444 0.08485 0.09339 0.09431 0.10908 0.12088 0.12221 0.12223 0.12236 0.12272 0.12283 0.12754 0.12894 0.13613 0.15947 0.15981 0.15997 0.16000 0.16057 0.16145 0.16374 0.16551 0.19148 0.20329 0.21846 0.21910 0.21916 0.21928 0.21935 0.21967 0.22081 0.22468 0.23177 0.23686 0.24863 0.25816 0.29111 0.29435 0.29460 0.29510 0.29641 0.29765 0.30251 0.30762 0.31895 0.32266 0.32549 0.33936 0.33961 0.33984 0.33988 0.33996 0.34027 0.34028 0.34032 0.34033 0.34036 0.34045 0.34047 0.34054 0.34062 0.34063 0.34069 0.34079 0.34248 0.34275 0.34280 0.34413 0.34507 0.34605 0.34674 0.34935 0.36903 0.39148 0.50604 0.57552 0.93628 RFO step: Lambda=-1.43727245D-08. 1 2 3 0.00238591 0.00000262 0.00000000 0.00000142 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82452 2.64397 2.36636 2.91970 2.92028 2.09738 2.09744 2.91968 2.09842 2.09797 2.92299 2.09752 2.09758 2.93372 2.09498 2.09745 2.88828 2.09203 2.09210 2.86238 2.10014 2.09425 2.09023 2.09015 2.56844 2.08425 2.86205 2.08456 2.93557 2.09414 2.10019 2.91717 2.09306 2.09575 2.08914 2.09091 2.09125 2.86145 2.07745 2.08581 2.08579 2.02514 1.97488 1.90715 1.90820 1.90713 1.90786 1.85477 1.97601 1.90862 1.90750 1.90769 1.90601 1.85402 1.96809 1.90501 1.90639 1.91246 1.91300 1.85548 1.96984 1.91510 1.91001 1.90248 1.90657 1.85637 1.94897 1.91830 1.91747 1.90626 1.90536 1.86552 1.97220 1.88769 1.91033 1.91515 1.91451 1.86046 1.87067 1.89285 1.89366 1.95998 1.95970 1.88502 2.18646 2.02480 2.07187 2.19082 2.06945 2.02287 1.97094 1.91798 1.91504 1.91023 1.88578 1.86037 1.96547 1.90148 1.90335 1.92027 1.91351 1.85649 1.94493 1.93803 1.93690 1.88113 1.88193 1.87818 2.14679 1.92741 2.20898 1.91424 1.92232 1.92226 1.91616 1.91632 1.87218 -3.12849 1.03487 -1.00854 0.00012 -3.14157 -3.12831 1.02321 -0.99961 -0.99920 -3.13087 1.12950 1.02407 -1.10760 -3.13041 3.13769 1.00789 -1.01403 1.00857 -1.12123 3.14004 -1.01451 3.13888 1.11696 3.13744 1.01201 -1.01871 -1.01355 -3.13898 1.11348 1.00791 -1.11752 3.13494 -3.13455 1.03021 -1.01784 -1.00896 -3.12738 1.10775 1.02089 -1.09753 3.13761 3.11133 0.98764 -1.03279 -1.03931 3.12018 1.09975 0.98236 -1.14133 3.12142 3.13796 -1.06820 1.06011 -1.01984 1.05719 -3.09769 1.01423 3.09126 -1.06362 2.10175 -1.02846 -2.07328 1.07969 -0.03498 3.11800 -3.12472 0.00548 0.00521 3.13542 2.10391 -0.03434 -2.07449 -1.02656 3.11837 1.07822 3.08809 -1.05961 0.95989 -1.05252 1.08297 3.10247 0.96669 3.10217 -1.16151 3.14051 1.04317 -1.04509 1.01565 -1.08169 3.11323 -1.02023 -3.11757 1.07735 -3.14075 1.03167 -1.02983 0.00074 -2.11003 2.11166 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00036 0.00040 0.00040 0.00031 0.00035 0.00035 0.00044 0.00036 0.00034 0.00049 0.00042 0.00039 0.00039 0.00032 0.00029 0.00042 0.00043 0.00036 0.00038 0.00038 0.00031 0.00038 0.00038 0.00031 -0.00078 -0.00052 -0.00081 -0.00055 -0.00069 -0.00043 0.00065 0.00036 0.00038 0.00009 -0.00098 -0.00084 -0.00097 -0.00070 -0.00055 -0.00069 0.00057 0.00057 0.00051 0.00045 0.00044 0.00038 0.00045 0.00045 0.00039 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00031 0.00024 0.00044 0.00026 0.00018 0.00038 0.00011 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 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-0.00015 -0.00024 -0.00014 -0.00021 -0.00011 0.00019 0.00006 0.00008 -0.00005 -0.00043 -0.00039 -0.00042 -0.00030 -0.00026 -0.00029 0.00005 0.00004 0.00004 0.00001 0.00000 0.00001 0.00006 0.00005 0.00005 0.00004 0.00006 0.00004 0.00005 0.00007 0.00005 0.00006 0.00008 0.00006 0.00026 0.00032 0.00025 0.00037 0.00043 0.00036 -0.00001 0.00012 -0.00001 -0.00003 -0.00006 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00004 0.00002 0.00000 -0.00003 0.00009 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00008 0.00001 0.00004 0.00004 0.00003 -0.00004 -0.00006 0.00003 0.00002 0.00005 -0.00002 -0.00001 0.00014 -0.00001 0.00001 -0.00007 -0.00006 -0.00003 0.00010 -0.00005 0.00002 -0.00006 -0.00001 0.00000 -0.00023 0.00002 0.00002 0.00017 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00006 -0.00002 -0.00005 -0.00004 0.00009 -0.00022 0.00001 0.00017 -0.00003 0.00004 0.00004 0.00005 -0.00006 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00006 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00005 0.00010 -0.00002 0.00004 -0.00003 0.00002 -0.00012 0.00067 0.00073 0.00072 0.00005 0.00010 0.00054 0.00053 0.00055 0.00059 0.00059 0.00060 0.00053 0.00052 0.00054 0.00089 0.00085 0.00084 0.00081 0.00077 0.00076 0.00088 0.00084 0.00083 0.00104 0.00104 0.00107 0.00103 0.00102 0.00106 0.00102 0.00102 0.00105 0.00046 0.00051 0.00052 0.00049 0.00054 0.00055 0.00049 0.00054 0.00056 0.00064 0.00055 0.00049 0.00067 0.00059 0.00053 0.00057 0.00049 0.00043 0.00061 0.00057 0.00058 0.00058 0.00053 0.00054 0.00054 0.00049 0.00050 -0.00104 -0.00068 -0.00105 -0.00068 -0.00090 -0.00054 0.00084 0.00042 0.00046 0.00004 -0.00141 -0.00122 -0.00139 -0.00100 -0.00081 -0.00098 0.00062 0.00060 0.00055 0.00046 0.00044 0.00039 0.00051 0.00050 0.00045 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 0.00002 0.00005 0.00003 0.00057 0.00056 0.00069 0.00063 0.00061 0.00074 2.82451 2.64408 2.36635 2.91967 2.92022 2.09737 2.09744 2.91961 2.09841 2.09796 2.92298 2.09751 2.09756 2.93376 2.09497 2.09745 2.88825 2.09201 2.09209 2.86237 2.10011 2.09424 2.09022 2.09013 2.56846 2.08421 2.86203 2.08451 2.93559 2.09412 2.10015 2.91713 2.09305 2.09573 2.08912 2.09090 2.09124 2.86133 2.07741 2.08582 2.08579 2.02511 1.97497 1.90717 1.90815 1.90711 1.90785 1.85473 1.97593 1.90863 1.90754 1.90773 1.90604 1.85399 1.96803 1.90504 1.90640 1.91251 1.91298 1.85547 1.96998 1.91509 1.91002 1.90241 1.90651 1.85634 1.94908 1.91826 1.91749 1.90619 1.90535 1.86553 1.97197 1.88771 1.91034 1.91532 1.91451 1.86050 1.87062 1.89285 1.89369 1.95996 1.95975 1.88502 2.18642 2.02485 2.07185 2.19077 2.06941 2.02295 1.97071 1.91800 1.91521 1.91019 1.88581 1.86041 1.96552 1.90142 1.90333 1.92026 1.91354 1.85648 1.94495 1.93803 1.93696 1.88110 1.88189 1.87817 2.14675 1.92740 2.20903 1.91434 1.92230 1.92230 1.91613 1.91634 1.87206 -3.12781 1.03561 -1.00782 0.00017 -3.14147 -3.12777 1.02374 -0.99906 -0.99861 -3.13029 1.13010 1.02460 -1.10707 -3.12987 3.13857 1.00874 -1.01319 1.00938 -1.12046 3.14080 -1.01362 3.13972 1.11779 3.13849 1.01305 -1.01764 -1.01252 -3.13796 1.11454 1.00894 -1.11650 3.13599 -3.13409 1.03072 -1.01731 -1.00847 -3.12685 1.10831 1.02139 -1.09699 3.13816 3.11197 0.98819 -1.03230 -1.03864 3.12077 1.10028 0.98294 -1.14084 3.12185 3.13857 -1.06763 1.06069 -1.01926 1.05772 -3.09715 1.01477 3.09175 -1.06312 2.10071 -1.02914 -2.07433 1.07901 -0.03588 3.11746 -3.12389 0.00590 0.00567 3.13546 2.10250 -0.03556 -2.07588 -1.02756 3.11756 1.07724 3.08870 -1.05901 0.96044 -1.05206 1.08341 3.10286 0.96720 3.10267 -1.16106 3.14050 1.04318 -1.04510 1.01567 -1.08164 3.11327 -1.02021 -3.11753 1.07738 -3.14018 1.03223 -1.02913 0.00137 -2.10941 2.11241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.009771 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.088754e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 9 15 15 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 11 31 12 32 13 33 34 14 35 36 37 38 39 16 40 41 42 1.4947 1.3991 1.2522 1.545 1.5453 1.1099 1.1099 1.545 1.1104 1.1102 1.5468 1.11 1.11 1.5525 1.1086 1.1099 1.5284 1.1071 1.1071 1.5147 1.1113 1.1082 1.1061 1.1061 1.3592 1.1029 1.5145 1.1031 1.5534 1.1082 1.1114 1.5437 1.1076 1.109 1.1055 1.1065 1.1066 1.5142 1.0993 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 1 1 1 7 7 29 8 8 11 10 10 12 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 37 37 38 1 1 2 15 15 15 40 40 41 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 11 31 31 12 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 2 16 16 40 41 42 41 42 42 116.0319 113.1523 109.2716 109.3315 109.2703 109.3126 106.2706 113.2173 109.3561 109.2918 109.3026 109.2064 106.2277 112.7631 109.1488 109.2279 109.5759 109.6067 106.3111 112.8638 109.727 109.4357 109.0038 109.2383 106.362 111.668 109.9107 109.863 109.2206 109.1691 106.8867 112.9987 108.1569 109.4537 109.73 109.6933 106.5968 107.1815 108.4525 108.4985 112.2988 112.2828 108.0037 125.275 116.0124 118.7095 125.5247 118.5707 115.9017 112.9263 109.8923 109.7236 109.4479 108.047 106.5911 112.6129 108.9467 109.0538 110.0233 109.6359 106.3689 111.4361 111.0412 110.9764 107.7808 107.8265 107.612 123.002 110.4326 126.5654 109.678 110.141 110.1371 109.7877 109.7969 107.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 15 9 9 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 8 8 31 31 10 10 10 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 9 9 9 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 7 29 30 2 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 11 31 11 31 11 31 12 32 12 32 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 -179.249 59.294 -57.7851 0.0068 -179.9988 -179.2387 58.6256 -57.2733 -57.2501 -179.3858 64.7153 58.6751 -63.4605 -179.3595 179.7761 57.7477 -58.0997 57.7868 -64.2416 179.9109 -58.1271 179.8445 63.997 179.7623 57.9839 -58.3678 -58.0722 -179.8506 63.7977 57.7492 -64.0292 179.619 -179.5965 59.0268 -58.3177 -57.8092 -179.1858 63.4696 58.4929 -62.8837 179.7717 178.2663 56.5876 -59.1746 -59.5482 178.7731 63.0109 56.2853 -65.3934 178.8444 179.7918 -61.2032 60.7397 -58.4325 60.5725 -177.4846 58.1113 177.1163 -60.9408 120.4213 -58.9267 -118.7904 61.8616 -2.004 178.648 -179.0334 0.3142 0.2984 179.6461 120.5454 -1.9674 -118.8594 -58.8177 178.6694 61.7775 176.9344 -60.7114 54.9975 -60.3047 62.0496 177.7585 55.3873 177.7415 -66.5496 179.938 59.7694 -59.8794 58.1922 -61.9764 178.3748 -58.4551 -178.6237 61.7275 -179.9517 59.1102 -59.0048 0.0425 -120.8955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310165 0.000000 4.938530 6.592627 0.000000 6.262576 7.657693 1.529563 0.000000 3.778088 5.161869 1.529976 2.526474 0.000000 7.465037 9.047081 2.526597 1.530102 3.886914 0.000000 2.411704 4.224565 2.526976 3.887326 1.531514 5.053569 0.000000 8.770214 10.167668 3.885672 2.525533 5.052007 1.529452 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9.096306 6.436631 7.407163 0.000000 5.124344 6.942578 1.109917 2.180462 2.180485 2.815122 2.803280 4.261203 4.223154 5.260839 6.420727 7.592932 8.163383 9.518461 6.450883 7.421034 1.775961 0.000000 6.562885 7.788108 2.181165 1.110434 2.814300 2.180461 4.254648 2.808129 5.251199 4.210516 5.354555 6.745152 7.627701 9.066034 7.684991 8.939508 3.096133 2.532717 0.000000 6.546193 7.758230 2.180157 1.110200 2.802590 2.179039 4.244175 2.803972 5.233532 4.224849 5.043818 6.507917 7.116269 8.638997 7.661191 8.918037 2.539248 3.095913 1.776130 0.000000 4.137230 5.213597 2.178394 2.804031 1.109961 4.242184 2.185187 5.268049 2.773784 6.651184 7.537254 8.954317 9.437530 10.946823 5.146660 6.457911 2.534016 3.094469 3.136557 2.569044 0.000000 4.143326 5.232753 2.179441 2.808050 1.109989 4.253262 2.185605 5.280642 2.779698 6.655176 7.762013 9.143082 9.844226 11.303119 5.160087 6.469250 3.094803 2.534197 2.586049 3.124094 1.776552 0.000000 7.662899 9.370617 2.815385 2.184592 4.253441 1.108618 5.275384 2.181750 6.652497 2.799602 3.598913 4.787727 5.178295 6.624889 8.970953 9.978242 2.581872 3.146582 3.098672 2.539424 4.437032 4.790228 0.000000 7.675640 9.393237 2.814339 2.181805 4.258854 1.109925 5.282184 2.185768 6.664407 2.778539 4.023564 5.106997 5.863172 7.174991 8.989562 9.996101 3.130259 2.593344 2.535750 3.096092 4.785479 4.455312 1.776015 0.000000 2.649208 4.647329 2.818941 4.260778 2.187329 5.292685 1.107053 6.703365 2.162326 7.811586 8.921895 10.126799 10.590709 11.956966 3.979746 4.862024 3.140539 2.591785 4.455879 4.790609 3.102294 2.541149 5.476545 5.185067 0.000000 2.645744 4.633954 2.812646 4.253959 2.186747 5.277730 1.107094 6.688334 2.161692 7.802025 8.720638 9.949674 10.205984 11.612670 3.969463 4.852690 2.581225 3.135958 4.793989 4.445275 2.543889 3.102238 5.163022 5.464969 1.778554 0.000000 9.038269 10.315762 4.226979 2.780578 5.249581 2.172673 6.658006 1.111347 7.757146 2.160094 3.255488 4.588360 5.751812 7.099591 10.201413 11.425166 4.761487 4.428993 2.547397 3.097245 5.418791 5.133219 3.087678 2.533712 6.801394 7.015487 0.000000 9.063427 10.336596 4.259092 2.820254 5.284119 2.187304 6.687514 1.108231 7.786006 2.157285 2.674169 4.188494 5.010609 6.500354 10.223199 11.444995 4.445903 4.798982 3.148025 2.587414 5.156285 5.467734 2.531112 3.100225 7.057339 6.814278 1.779567 0.000000 2.122284 2.707225 4.276603 5.309638 2.835998 6.717801 2.200554 7.854687 1.106104 9.203977 10.282698 11.646832 12.229064 13.685527 2.716620 4.107364 4.804436 4.468020 5.202346 5.480296 3.160209 2.616331 7.068242 6.852710 2.537075 3.101947 7.749473 7.981633 0.000000 2.122843 2.687355 4.269631 5.300128 2.832064 6.702471 2.200320 7.837615 1.106058 9.192032 10.103598 11.488609 11.892155 13.380862 2.706398 4.101771 4.454664 4.804304 5.492118 5.174561 2.605554 3.163243 6.823657 7.065279 3.102321 2.538413 7.934746 7.761624 1.789719 0.000000 10.316854 11.967413 5.364280 4.324645 6.768681 2.889363 7.903709 2.230733 9.254208 1.102937 2.122263 2.781686 3.927473 5.053520 11.619607 12.648785 5.539175 5.255905 4.506446 4.849352 7.107169 6.891904 3.207717 2.662680 7.847642 8.030893 2.594758 3.124883 9.409604 9.560534 0.000000 11.166161 12.578978 6.297387 5.035886 7.499109 3.919096 8.780927 2.774421 9.983887 2.120895 1.103099 2.229400 2.886077 4.311740 12.381105 13.517051 6.215927 6.714964 5.471104 4.858700 7.371813 7.801052 3.785864 4.545259 9.100651 8.729524 3.521251 2.429102 10.280744 9.947469 3.096471 0.000000 12.480278 14.190496 7.533515 6.514517 8.979026 5.022129 10.073485 4.196673 11.460828 2.682355 2.159623 1.108169 2.188041 2.824413 13.806548 14.787572 7.488348 7.494242 6.826478 6.836726 9.205626 9.213673 4.957184 4.945015 10.062001 10.047403 4.698214 4.670683 11.710141 11.694216 2.443099 3.125899 0.000000 13.297679 14.834981 8.312027 7.097949 9.643404 5.752239 10.874228 4.587128 12.167686 3.257929 2.159874 1.111374 2.172098 2.764627 14.569114 15.647998 8.278526 8.472570 7.378143 7.169240 9.686218 9.856325 5.703977 5.965499 11.014252 10.855757 5.041123 4.687779 12.405197 12.259903 3.528852 2.592511 1.779473 0.000000 12.063443 13.871663 7.385066 6.626754 8.837277 5.189357 9.758238 4.796797 11.172355 3.607545 2.806893 2.181112 1.107600 2.186475 13.398564 14.274608 6.975194 7.517112 7.301047 6.759436 8.925853 9.358206 4.590737 5.358559 9.876960 9.459981 5.712859 4.961228 11.648346 11.291958 3.794183 3.217773 2.524050 3.085772 0.000000 12.837202 14.456585 8.110579 7.133482 9.440991 5.836973 10.513625 5.083003 11.824647 4.008834 2.764856 2.183556 1.109021 2.182554 14.111458 15.094475 7.749578 8.431480 7.754747 7.022876 9.346519 9.922518 5.324310 6.259429 10.780367 10.245203 5.944126 4.910873 12.275899 11.802331 4.537660 2.644795 3.098146 2.537803 1.774558 0.000000 14.550275 16.361597 9.916855 9.121184 11.357164 7.687305 12.271487 7.117291 13.679842 5.809907 4.752048 3.541730 2.202859 1.105523 15.882123 16.727298 9.479837 10.044871 9.754383 9.188837 11.399766 11.876646 7.116531 7.835397 12.393656 11.929035 7.937175 7.186653 14.173841 13.764107 5.926946 5.007949 3.836403 3.786427 2.535318 2.531717 0.000000 14.300691 16.146699 9.530492 8.696352 11.024079 7.178699 11.967037 6.562005 13.410874 5.100646 4.265791 2.841553 2.198586 1.106463 15.658637 16.517454 9.248137 9.498064 9.186008 8.945232 11.210262 11.420210 6.802308 7.118459 11.959979 11.751420 7.227421 6.873322 13.799203 13.614921 4.929868 4.877406 2.638851 3.118281 2.554003 3.109201 1.787044 0.000000 14.957082 16.648523 10.100888 9.085118 11.510665 7.657645 12.588436 6.770298 13.956089 5.389545 4.234017 2.841501 2.197902 1.106642 16.270295 17.229147 9.843241 10.236193 9.547283 9.141105 11.543769 11.883959 7.315253 7.818698 12.715214 12.390226 7.407921 6.831309 14.329995 14.037266 5.522764 4.512823 3.194978 2.572807 3.111055 2.546393 1.787709 1.786025 0.000000 3.336945 2.630561 8.343755 9.672897 7.108176 10.923454 5.768915 12.246070 4.594885 13.481066 14.478472 15.752974 16.060436 17.461949 2.149992 1.099341 8.406749 8.423627 9.809412 9.783794 7.269474 7.284522 10.974776 10.996130 5.867143 5.854881 12.322035 12.339960 4.790025 4.780122 13.645492 14.453121 15.805367 16.625197 15.305263 16.079638 17.759908 17.565885 18.242446 0.000000 2.659911 3.182254 7.416591 8.838833 6.370190 9.962608 4.913262 11.362508 4.077393 12.500696 13.560414 14.758797 15.085332 16.430997 2.159191 1.103761 7.496314 7.294652 8.978302 9.134356 6.784066 6.555794 10.026446 9.883378 4.711761 5.029446 11.441551 11.598927 4.292144 4.646129 12.544473 13.657327 14.707805 15.671538 14.289653 15.212769 16.748651 16.441727 17.249086 1.802332 0.000000 2.659042 3.182662 7.402223 8.824195 6.362064 9.940751 4.905293 11.340444 4.076753 12.479720 13.413617 14.621285 14.800398 16.163919 2.159136 1.103751 7.266250 7.491873 9.140843 8.948195 6.541626 6.786938 9.843701 10.018048 5.026262 4.694198 11.557999 11.440575 4.650391 4.292786 12.644002 13.398675 14.680556 15.544547 13.986716 14.821828 16.389187 16.271713 16.993210 1.802426 1.777588 0.000000 1.9129742 0.0753339 0.0735118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 8018 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.43D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.102621851973 -698.176522578423 -0.073900726450 -698.435638362293 -0.259115783870 -697.342537906719 1.093100455574 -698.455646382940 -1.113108476221 -698.573731869561 -0.118085486620 -698.575896078758 -0.002164209197 -698.576167163970 -0.000271085212 -698.576193468753 -0.000026304783 -698.576124048746 0.000069420007 -698.576122806218 0.000001242528 -698.576124381209 -0.000001574991 -698.576124370682 0.000000010528 -698.576124398599 -0.000000027917 -698.576124400259 -0.000000001660 -698.576124400327 -0.000000000068 -698.576124400323 0.000000000004 -698.576124400 17 6.958904913270e+02 -3.598806646128e+03 1.217925315717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15304573e-01 5.12151053e-01 3.17578682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004193498 0.021872201 0.011968285 0.001233109 -0.038753671 -0.022129777 0.002079777 -0.008285717 -0.005290504 -0.001159026 0.008932563 0.004610389 0.004302254 0.007412089 0.004230113 0.003988787 -0.006504870 -0.003267380 0.006040083 0.002865759 0.001059239 -0.009163322 0.004945814 0.000163110 -0.030168039 -0.017547010 -0.007458724 0.002680901 -0.002268980 0.008057672 -0.004277068 -0.002803515 -0.007225036 0.009994867 -0.002212655 -0.000623443 -0.003772423 0.001953981 0.000778561 -0.003599988 0.004678971 -0.001833071 0.017754290 0.030471298 0.015540483 0.007882986 -0.000004312 -0.000683245 -0.001382704 0.007145560 -0.002457812 0.000201916 0.001666523 0.007459471 0.001069954 -0.007413085 0.002722522 0.000063460 -0.001916233 -0.007561494 -0.000544702 -0.001850055 -0.007662691 0.000651112 -0.007755796 0.002309939 -0.002018900 0.005816473 -0.002544410 -0.000476795 0.001740525 0.007267003 -0.000229354 -0.000339145 0.007016983 -0.001175508 0.005892397 -0.003790555 0.004217017 -0.007735915 0.003396029 -0.000557204 -0.001551297 -0.006932639 0.001731767 -0.007950379 -0.000088699 0.001180522 -0.004075577 -0.006876118 0.000760469 0.002350256 0.010054639 -0.000358332 -0.001340546 -0.010251381 0.000111800 0.001168920 0.007075435 -0.008479907 -0.004309255 -0.000974598 0.006390361 0.003004495 0.000249153 0.001887498 -0.002232479 -0.007102817 -0.004085654 0.006336270 -0.002480146 -0.001055413 0.001707799 0.007084792 -0.005983194 -0.004512653 -0.000252389 0.003770963 -0.001676146 -0.001306772 -0.001636437 0.005248243 0.006164486 -0.002063423 0.007829157 0.001585396 0.038753671 0.007931124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.588124142969 -698.588142222256 -0.000018079288 -698.588114146702 0.000028075554 -698.588112937483 0.000001209218 -698.588114421382 -0.000001483899 -698.588114425126 -0.000000003743 -698.588114438912 -0.000000013786 -698.588114441707 -0.000000002795 -698.588114441715 -0.000000000008 -698.588114441709 0.000000000007 -698.588114442 10 6.948610305695e+02 -3.569320135173e+03 1.203893464129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.37980 -0.41576 -0.11070 0.12870 -0.08290 0.07478 -0.15615 0.07191 -0.09156 -0.08514 -0.08176 1.67126 -0.59918 -0.52974 0.30243 -0.02092 -1.56669 0.06049 -0.22785 -0.09903 0.06459 -0.07273 -0.15149 -0.00200 0.12135 -0.01377 0.01190 -0.05688 0.22126 0.09604 0.07385 -0.01010 0.02954 0.04742 -0.00749 -0.12109 0.08715 -0.11317 -0.00431 -0.01238 -0.00045 0.00316 -0.02392 -0.12487 0.02524 -0.01393 0.00879 -0.00498 0.00278 0.00190 -0.00048 -0.00196 -0.01016 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85927 0.95349 0.89202 0.99090 1.18137 1.23883 0.16097 0.39850 0.44883 1.13254 0.85916 0.97685 0.85790 1.29261 1.06406 1.01780 0.43830 0.26472 0.34686 1.17431 0.81422 0.72369 0.62021 0.85650 0.88699 0.90841 0.04842 0.15529 0.19291 1.17431 0.81421 0.72349 0.62032 0.85965 0.88474 0.90780 0.04950 0.14855 0.18996 1.17430 0.81424 0.72274 0.62166 0.85728 0.88569 0.91041 0.06189 0.14744 0.18306 1.17432 0.81422 0.72535 0.61467 0.85217 0.88607 0.90871 0.04130 0.16037 0.20075 1.17427 0.81421 0.72440 0.61737 0.85203 0.89606 0.92111 0.04991 0.15153 0.19247 1.17429 0.81420 0.72518 0.64917 0.86510 0.88795 0.91351 0.07716 0.16278 0.18787 1.17444 0.81414 0.74774 0.62066 0.78666 0.83653 0.95164 0.03584 0.11282 0.20138 1.17448 0.81406 0.75507 0.48389 0.88806 0.77222 0.91324 0.05601 0.22482 0.11686 1.17448 0.81409 0.75624 0.48271 0.88714 0.77260 0.91329 0.04374 0.23018 0.11934 1.17430 0.81422 0.72687 0.64137 0.88546 0.87319 0.90603 0.12481 0.10936 0.17501 1.17433 0.81431 0.72687 0.59940 0.87471 0.86756 0.90176 0.09322 0.11916 0.17587 1.17426 0.81437 0.72526 0.68392 0.87424 0.91238 0.91288 0.14731 0.21991 0.22389 1.17469 0.81406 0.81366 0.21967 0.81499 0.85916 0.74824 0.06184 0.06912 0.13872 1.17417 0.81432 0.72692 0.71395 0.91187 0.90007 0.93253 0.18859 0.18037 0.20884 0.51358 0.28982 0.51363 0.29085 0.51343 0.29516 0.51378 0.29182 0.51331 0.29176 0.51333 0.29112 0.51346 0.27622 0.51400 0.29126 0.51223 0.27507 0.51216 0.27538 0.51049 0.29297 0.51362 0.28226 0.51300 0.25938 0.51284 0.25918 0.51588 0.25952 0.51592 0.26178 0.51348 0.28578 0.51008 0.29810 0.51363 0.27564 0.51439 0.29027 0.51118 0.27184 0.51097 0.27835 0.51059 0.28117 0.50561 0.24988 0.50334 0.24984 0.50335 0.24981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256607 -0.250819 -0.380951 -0.372530 -0.378717 -0.377927 -0.393367 -0.457209 -0.281848 -0.198719 -0.193805 -0.430606 -0.347177 -0.688430 0.285851 -0.751632 0.196601 0.195523 0.191416 0.194393 0.194931 0.195547 0.210319 0.194735 0.212700 0.212460 0.196536 0.204119 0.227618 0.227980 0.224609 0.222301 0.200743 0.191824 0.210728 0.195336 0.216984 0.210685 0.208241 0.244506 0.246817 0.246839 0.00000 -6.11373450e-01 5.50927957e-01 3.30423407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5540 1.4003 0.8399 2.2541 -113.3942 -102.2602 -98.8082 11.5198 8.7651 -1.9208 -8.5733 2.5607 6.0126 11.5198 8.7651 -1.9208 -41.6417 -1.5915 1.0766 27.2341 121.9665 58.8166 7.7465 -2.2707 -0.2616 -14.3199 -18110.2612 -731.6446 -247.8016 958.6013 584.4060 26.1957 -8.6896 -10.0364 8.8205 -3126.4059 -2996.3942 -166.8419 -67.7675 5.6248 22.8410 0 -698.5881144 3.489E-9 1.02E-5 -6.3740498,1.9038009,4.4702489,8.5646635,6.5166254,-1.4280709 C01 [X(C14H26O2)] -0.6113734 0.550928 0.3304234 @ -0.000026392 0.000025790 0.000019924 -0.000010701 0.000027766 0.000015206 0.000005087 -0.000007855 -0.000005996 -0.000005643 0.000009269 0.000004312 -0.000011837 0.000005659 0.000001011 0.000011375 -0.000001793 -0.000003733 0.000000857 -0.000005249 -0.000004911 -0.000005832 -0.000011986 -0.000001828 -0.000011704 -0.000016118 -0.000012994 0.000014485 0.000002347 0.000008715 -0.000013842 0.000007289 -0.000015633 -0.000003177 -0.000015735 0.000007522 -0.000001918 0.000007059 -0.000001292 0.000009887 -0.000004436 0.000002686 0.000061526 -0.000017747 -0.000022288 -0.000011078 -0.000028701 -0.000018647 0.000000600 -0.000002687 0.000004261 0.000001182 -0.000001202 -0.000003290 -0.000001253 0.000001096 -0.000008917 0.000002195 0.000002085 0.000002724 0.000001933 0.000003244 0.000003133 -0.000001177 0.000004465 -0.000006647 -0.000002464 -0.000005543 0.000001938 -0.000000199 -0.000001574 -0.000003682 0.000002740 -0.000003511 -0.000004819 0.000000267 -0.000003908 0.000004936 0.000001374 0.000005557 -0.000008798 -0.000000397 0.000001914 0.000003199 -0.000003704 0.000007711 -0.000003230 0.000001593 0.000007166 0.000005212 -0.000001781 -0.000004558 -0.000011517 0.000003328 0.000000170 0.000011799 -0.000000648 -0.000003293 -0.000004335 0.000004758 0.000006916 0.000001562 -0.000003189 -0.000004642 0.000003845 -0.000000704 0.000001875 0.000009565 -0.000002899 -0.000004786 0.000009109 -0.000000263 -0.000002076 -0.000000643 0.000001286 0.000004525 0.000005761 -0.000006422 0.000010318 0.000004974 0.000002619 0.000000968 0.000002247 0.000000132 0.000004211 0.000009559 200.14859999999993 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000093119 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19383.inp" -scrdir="/scratch/" chk=000093119-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.064209 0.020027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.9775128059 212 488 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331128 0.000000 5.007700 6.669369 0.000000 6.363690 7.772910 1.545038 0.000000 3.829849 5.221215 1.545344 2.579290 0.000000 7.587408 9.181187 2.579989 1.545025 3.961915 0.000000 2.433053 4.247675 2.574947 3.959107 1.546782 5.154872 0.000000 8.926481 10.338412 3.965787 2.580918 5.160130 1.552458 6.504258 0.000000 1.494672 2.752763 3.928748 5.123741 2.544478 6.470855 1.528410 7.704488 0.000000 10.145092 11.695784 5.137491 3.933409 6.478748 2.557733 7.712424 1.514709 9.009109 0.000000 11.155105 12.684612 6.182632 4.975744 7.501417 3.650372 8.735259 2.553333 10.018708 1.359161 0.000000 12.429371 14.058482 7.469088 6.364465 8.860834 4.939073 10.016715 3.974061 11.359295 2.556034 1.514529 0.000000 12.787279 14.501746 7.986595 7.053614 9.401556 5.632143 10.436860 4.937199 11.810961 3.652934 2.557333 1.553435 0.000000 14.199075 15.971916 9.421792 8.525892 10.869250 7.063413 11.861669 6.365255 13.265730 4.981276 3.929029 2.576874 1.543701 0.000000 1.399127 1.252223 6.291069 7.564211 4.988414 8.864080 3.733431 10.143599 2.455029 11.416447 12.418515 13.728356 14.101281 15.531992 0.000000 2.393660 2.473885 7.377184 8.755774 6.221134 9.952389 4.810907 11.313661 3.782079 12.508591 13.509395 14.755729 15.047579 16.432626 1.514213 0.000000 5.115748 6.925190 1.109884 2.179661 2.179913 2.803004 2.799917 4.250375 4.216466 5.260303 6.151739 7.368851 7.672081 9.096307 6.436631 7.407163 0.000000 5.124344 6.942578 1.109916 2.180461 2.180485 2.815122 2.803280 4.261203 4.223154 5.260840 6.420727 7.592933 8.163382 9.518461 6.450884 7.421034 1.775960 0.000000 6.562885 7.788109 2.181166 1.110435 2.814300 2.180461 4.254648 2.808130 5.251199 4.210516 5.354555 6.745152 7.627701 9.066034 7.684992 8.939508 3.096134 2.532718 0.000000 6.546192 7.758231 2.180157 1.110200 2.802590 2.179038 4.244175 2.803972 5.233532 4.224849 5.043819 6.507917 7.116268 8.638997 7.661191 8.918037 2.539248 3.095913 1.776130 0.000000 4.137229 5.213597 2.178395 2.804031 1.109962 4.242185 2.185187 5.268050 2.773784 6.651185 7.537255 8.954318 9.437530 10.946823 5.146660 6.457910 2.534017 3.094469 3.136557 2.569044 0.000000 4.143326 5.232754 2.179440 2.808049 1.109989 4.253261 2.185605 5.280642 2.779698 6.655176 7.762013 9.143082 9.844225 11.303119 5.160087 6.469250 3.094803 2.534197 2.586048 3.124094 1.776552 0.000000 7.662898 9.370618 2.815385 2.184591 4.253440 1.108617 5.275383 2.181750 6.652497 2.799602 3.598914 4.787728 5.178295 6.624890 8.970953 9.978242 2.581873 3.146582 3.098672 2.539423 4.437032 4.790227 0.000000 7.675639 9.393237 2.814339 2.181805 4.258854 1.109925 5.282184 2.185769 6.664407 2.778540 4.023565 5.106998 5.863172 7.174991 8.989562 9.996100 3.130259 2.593344 2.535750 3.096092 4.785479 4.455311 1.776015 0.000000 2.649207 4.647329 2.818941 4.260778 2.187329 5.292685 1.107052 6.703366 2.162326 7.811587 8.921895 10.126799 10.590709 11.956966 3.979746 4.862024 3.140539 2.591785 4.455879 4.790608 3.102294 2.541149 5.476545 5.185066 0.000000 2.645743 4.633954 2.812645 4.253958 2.186747 5.277729 1.107093 6.688334 2.161692 7.802024 8.720638 9.949674 10.205983 11.612669 3.969463 4.852691 2.581224 3.135958 4.793989 4.445274 2.543889 3.102237 5.163021 5.464968 1.778553 0.000000 9.038269 10.315762 4.226979 2.780578 5.249581 2.172672 6.658006 1.111347 7.757146 2.160094 3.255488 4.588361 5.751812 7.099591 10.201414 11.425166 4.761488 4.428993 2.547397 3.097245 5.418791 5.133218 3.087678 2.533712 6.801394 7.015487 0.000000 9.063426 10.336596 4.259092 2.820254 5.284118 2.187303 6.687513 1.108231 7.786007 2.157285 2.674170 4.188495 5.010609 6.500354 10.223199 11.444995 4.445903 4.798981 3.148025 2.587413 5.156285 5.467734 2.531112 3.100226 7.057339 6.814277 1.779568 0.000000 2.122283 2.707225 4.276603 5.309638 2.835998 6.717801 2.200554 7.854687 1.106103 9.203977 10.282698 11.646832 12.229063 13.685527 2.716620 4.107364 4.804436 4.468021 5.202346 5.480296 3.160209 2.616331 7.068242 6.852710 2.537074 3.101946 7.749473 7.981633 0.000000 2.122843 2.687356 4.269631 5.300127 2.832065 6.702470 2.200320 7.837615 1.106058 9.192032 10.103598 11.488609 11.892154 13.380861 2.706398 4.101771 4.454663 4.804304 5.492118 5.174560 2.605553 3.163243 6.823656 7.065278 3.102321 2.538412 7.934745 7.761623 1.789719 0.000000 10.316853 11.967413 5.364280 4.324645 6.768680 2.889363 7.903708 2.230732 9.254208 1.102937 2.122263 2.781687 3.927473 5.053521 11.619607 12.648784 5.539175 5.255905 4.506446 4.849351 7.107169 6.891903 3.207717 2.662680 7.847642 8.030892 2.594757 3.124883 9.409603 9.560533 0.000000 11.166161 12.578979 6.297388 5.035887 7.499109 3.919096 8.780927 2.774420 9.983888 2.120895 1.103099 2.229399 2.886077 4.311740 12.381106 13.517051 6.215928 6.714965 5.471105 4.858700 7.371814 7.801052 3.785865 4.545259 9.100651 8.729524 3.521252 2.429102 10.280745 9.947470 3.096471 0.000000 12.480278 14.190496 7.533515 6.514517 8.979026 5.022129 10.073484 4.196672 11.460828 2.682355 2.159623 1.108170 2.188041 2.824414 13.806548 14.787572 7.488348 7.494242 6.826478 6.836726 9.205627 9.213673 4.957184 4.945016 10.062002 10.047403 4.698213 4.670683 11.710141 11.694216 2.443099 3.125899 0.000000 13.297679 14.834981 8.312027 7.097949 9.643404 5.752239 10.874228 4.587127 12.167687 3.257929 2.159874 1.111373 2.172099 2.764627 14.569115 15.647998 8.278526 8.472570 7.378143 7.169240 9.686218 9.856324 5.703977 5.965500 11.014252 10.855756 5.041123 4.687779 12.405197 12.259903 3.528853 2.592511 1.779473 0.000000 12.063443 13.871664 7.385066 6.626755 8.837277 5.189358 9.758237 4.796797 11.172356 3.607546 2.806893 2.181113 1.107600 2.186475 13.398565 14.274608 6.975195 7.517112 7.301047 6.759436 8.925854 9.358206 4.590738 5.358559 9.876961 9.459981 5.712859 4.961228 11.648347 11.291958 3.794184 3.217773 2.524050 3.085773 0.000000 12.837201 14.456585 8.110579 7.133483 9.440991 5.836973 10.513624 5.083002 11.824647 4.008834 2.764856 2.183557 1.109021 2.182554 14.111458 15.094475 7.749578 8.431479 7.754747 7.022875 9.346520 9.922517 5.324310 6.259429 10.780366 10.245203 5.944126 4.910873 12.275899 11.802330 4.537660 2.644794 3.098147 2.537804 1.774557 0.000000 14.550274 16.361598 9.916856 9.121184 11.357164 7.687305 12.271487 7.117290 13.679843 5.809907 4.752048 3.541730 2.202860 1.105523 15.882124 16.727298 9.479838 10.044871 9.754384 9.188837 11.399767 11.876646 7.116532 7.835397 12.393656 11.929035 7.937175 7.186653 14.173841 13.764107 5.926947 5.007948 3.836403 3.786427 2.535318 2.531717 0.000000 14.300690 16.146699 9.530492 8.696352 11.024079 7.178699 11.967036 6.562004 13.410874 5.100645 4.265791 2.841553 2.198586 1.106464 15.658637 16.517453 9.248137 9.498063 9.186008 8.945232 11.210263 11.420209 6.802308 7.118459 11.959979 11.751420 7.227421 6.873322 13.799202 13.614920 4.929868 4.877406 2.638851 3.118281 2.554003 3.109202 1.787045 0.000000 14.957082 16.648524 10.100889 9.085119 11.510665 7.657645 12.588436 6.770298 13.956090 5.389545 4.234017 2.841501 2.197903 1.106642 16.270296 17.229147 9.843241 10.236193 9.547284 9.141105 11.543770 11.883959 7.315253 7.818699 12.715214 12.390226 7.407921 6.831310 14.329995 14.037266 5.522765 4.512823 3.194979 2.572808 3.111055 2.546394 1.787709 1.786025 0.000000 3.336945 2.630561 8.343755 9.672897 7.108176 10.923454 5.768915 12.246070 4.594884 13.481067 14.478472 15.752975 16.060436 17.461949 2.149992 1.099341 8.406748 8.423627 9.809412 9.783794 7.269474 7.284522 10.974775 10.996129 5.867143 5.854881 12.322035 12.339959 4.790024 4.780122 13.645491 14.453121 15.805367 16.625197 15.305263 16.079638 17.759908 17.565885 18.242446 0.000000 2.659912 3.182253 7.416591 8.838833 6.370190 9.962608 4.913263 11.362509 4.077393 12.500696 13.560414 14.758798 15.085332 16.430998 2.159192 1.103761 7.496314 7.294653 8.978302 9.134356 6.784066 6.555794 10.026446 9.883378 4.711762 5.029446 11.441551 11.598927 4.292144 4.646130 12.544473 13.657327 14.707805 15.671538 14.289654 15.212769 16.748652 16.441727 17.249086 1.802333 0.000000 2.659042 3.182662 7.402224 8.824194 6.362064 9.940751 4.905294 11.340444 4.076753 12.479721 13.413618 14.621285 14.800398 16.163919 2.159136 1.103752 7.266250 7.491873 9.140843 8.948195 6.541626 6.786938 9.843701 10.018048 5.026263 4.694198 11.557999 11.440574 4.650391 4.292787 12.644002 13.398676 14.680557 15.544547 13.986717 14.821828 16.389187 16.271713 16.993210 1.802427 1.777589 0.000000 C14H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:14,16,13,12,11,10,8,6,4,3,5,7,9,15,2,1/CRV:5.3,6.3,14.3,15.1/rA:42OO1CCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s10;s11;s12;s13;s1s2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9129744 0.0753339 0.0735118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 8018 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.43D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.140998482517 -698.176721598417 -0.035723115899 -698.419937113881 -0.243215515464 -697.446891152065 0.973045961816 -698.496662409449 -1.049771257384 -698.584911018968 -0.088248609519 -698.587467190346 -0.002556171378 -698.588115793039 -0.000648602693 -698.588139201102 -0.000023408063 -698.588116915229 0.000022285874 -698.588116838792 0.000000076436 -698.588117052463 -0.000000213671 -698.588117099854 -0.000000047391 -698.588117114400 -0.000000014546 -698.588117117033 -0.000000002633 -698.588117117093 -0.000000000060 -698.588117117095 -0.000000000003 -698.588117117 17 6.948610310269e+02 -3.569320107085e+03 1.203893446135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738321. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.96D+02 7.66D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.25D+01 2.21D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 9.00D-02 3.63D-02. 125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.00D-05 5.56D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 7.72D-10 4.33D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 9.58D-14 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.364 -7.264 137.403 5.204 3.960 128.403 280.472 -20.787 230.699 12.934 11.814 231.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1922S 2017-06-19T14:30:27.000+02:00 -18.79957 -18.75615 -10.02609 -9.95014 -9.90600 -9.89826 -9.89687 -9.89165 -9.89160 -9.89134 -9.89102 -9.88994 -9.88942 -9.88896 -9.88888 -9.87954 -1.00123 -0.92413 -0.73824 -0.72804 -0.71253 -0.69412 -0.67704 -0.65287 -0.62077 -0.58792 -0.55311 -0.52522 -0.51929 -0.51227 -0.50120 -0.48513 -0.44312 -0.43345 -0.42369 -0.41025 -0.40702 -0.40265 -0.39376 -0.38106 -0.37564 -0.37019 -0.36243 -0.35742 -0.34995 -0.34379 -0.33603 -0.33022 -0.32153 -0.31059 -0.30797 -0.29774 -0.29690 -0.29177 -0.28885 -0.28507 -0.28308 -0.27921 -0.27650 -0.26754 -0.25212 -0.22220 -0.20357 -0.04121 -0.00920 0.05203 0.08044 0.08365 0.08713 0.09964 0.10505 0.10852 0.11250 0.11748 0.12078 0.13240 0.13504 0.13874 0.14328 0.14624 0.15424 0.15918 0.16269 0.16519 0.16966 0.17369 0.17464 0.17827 0.18027 0.18761 0.18906 0.19031 0.19209 0.19367 0.20069 0.20745 0.21493 0.21859 0.22618 0.22920 0.23288 0.24084 0.24510 0.24755 0.25863 0.26681 0.26985 0.27384 0.27870 0.28061 0.29013 0.29391 0.30044 0.30658 0.31193 0.31459 0.32292 0.32883 0.33755 0.34550 0.35766 0.36159 0.36384 0.37503 0.38152 0.39520 0.40035 0.40470 0.42061 0.42597 0.43787 0.45276 0.47165 0.47700 0.48374 0.48922 0.49438 0.50298 0.50492 0.52887 0.53784 0.54317 0.56024 0.56511 0.57299 0.63171 0.63370 0.64857 0.66673 0.69474 0.74955 0.76973 0.83276 0.83547 0.84515 0.85884 0.86433 0.87412 0.89690 0.91943 0.93129 0.95230 0.96274 0.97823 0.98494 0.99029 1.00459 1.01382 1.01715 1.03293 1.04590 1.05979 1.06439 1.07709 1.08933 1.09939 1.11366 1.11594 1.12093 1.14552 1.15685 1.16062 1.16360 1.17370 1.17992 1.22371 1.26451 1.27663 1.28682 1.33118 1.38411 1.40062 1.42284 1.52728 1.63053 1.70730 22.37085 22.42518 22.49166 22.53669 22.55133 22.59049 22.60920 22.62681 22.64282 22.66431 22.66849 22.67985 22.68680 22.74269 41.50444 41.52293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256607 -0.250818 -0.380949 -0.372530 -0.378718 -0.377931 -0.393364 -0.457205 -0.281843 -0.198717 -0.193797 -0.430620 -0.347184 -0.688418 0.285850 -0.751634 0.196600 0.195523 0.191416 0.194393 0.194930 0.195546 0.210320 0.194735 0.212699 0.212459 0.196535 0.204118 0.227617 0.227979 0.224607 0.222300 0.200746 0.191827 0.210730 0.195338 0.216981 0.210682 0.208239 0.244506 0.246817 0.246839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.256607 -0.250818 0.011175 0.013279 0.011759 0.027124 0.031795 -0.056552 0.173753 0.025890 0.028503 -0.038047 0.058884 -0.052515 0.285850 -0.013471 0.00000 -6.12643436e-01 5.47828904e-01 3.33206636e-01 2.27363869e+02 -7.26391785e+00 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